Materials Data on LiFe2F7 by Materials Project

doi:10.17188/1304383

Title: Materials Data on LiFe2F7 by Materials Project

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Abstract

LiFe2F7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.38 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Fe–F bond distances ranging from 1.90–2.02 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 33–37°. There are a spread of Fe–F bond distances ranging from 1.96–1.98 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to twomore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-776692

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; LiFe2F7; F-Fe-Li

OSTI Identifier:: 1304383

DOI:: https://doi.org/10.17188/1304383

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                    The Materials Project. Materials Data on LiFe2F7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1304383.

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                    The Materials Project. Materials Data on LiFe2F7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1304383

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                    The Materials Project. 2020.  
"Materials Data on LiFe2F7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1304383.  https://www.osti.gov/servlets/purl/1304383. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1304383,

  title        = {Materials Data on LiFe2F7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiFe2F7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.38 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Fe–F bond distances ranging from 1.90–2.02 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 33–37°. There are a spread of Fe–F bond distances ranging from 1.96–1.98 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Fe3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Fe3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms.},

  doi          = {10.17188/1304383},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1304383

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Materials Data on LiFe2F7 by Materials Project

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